N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide

C25H31N5O4S — CID 71965047

IUPACN-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCCNC(=O)C(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C25H31N5O4S/c1-28(2)16-10-15-26-25(32)22(27-24(31)19-11-6-5-7-12-19)17-20-18-30(35(33,34)29(3)4)23-14-9-8-13-21(20)23/h5-9,11-14,17-18H,10,15-16H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyJGNJZYDXUQSHRN-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.13
Rot. Bonds10

About N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide

N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 71965047) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID71965047
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC NameN-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)CCCNC(=O)C(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccccc1
InChIInChI=1S/C25H31N5O4S/c1-28(2)16-10-15-26-25(32)22(27-24(31)19-11-6-5-7-12-19)17-20-18-30(35(33,34)29(3)4)23-14-9-8-13-21(20)23/h5-9,11-14,17-18H,10,15-16H2,1-4H3,(H,26,32)(H,27,31)
InChIKeyJGNJZYDXUQSHRN-UHFFFAOYSA-N
XLogP2.13
TPSA103.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-hydroxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 46261985
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3615880
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-(3-morpholin-4-ylpropylamino)-3-oxoprop-1-en-2-yl]-2-fluorobenzamide
CID 24791586
N-[3-[butyl(methyl)amino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-3,4,5-trimethoxybenzamide
CID 4580393
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 24791570
N-[(Z)-3-(azepan-1-yl)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 46262034
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-methylbenzamide
CID 46262033
N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]-2-methoxybenzamide
CID 46262037
N-[1-[1-(dimethylsulfamoyl)indol-3-yl]-3-[2-(5-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 4873728
N-[3-[3-(dimethylamino)propylamino]-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 3126647
N-[3-(2-hydroxyethylamino)-1-(1-methylindol-3-yl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 3750925
2-chloro-N-[(Z)-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 24791584

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide (CID 71965047) is N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)CCCNC(=O)C(=Cc1cn(S(=O)(=O)N(C)C)c2ccccc12)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JGNJZYDXUQSHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-28(2)16-10-15-26-25(32)22(27-24(31)19-11-6-5-7-12-19)17-20-18-30(35(33,34)29(3)4)23-14-9-8-13-21(20)23/h5-9,11-14,17-18H,10,15-16H2,1-4H3,(H,26,32)(H,27,31).
What are the key properties of N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 497.62 g/mol, XLogP of 2.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propylamino]-1-[1-(dimethylsulfamoyl)indol-3-yl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 71965047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).